相关论文: Molecular simulations of Perovskites CsXI3 (X = Pb…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
Lead halide perovskites possess high photoluminescence (PL) efficiency and strong electron-phonon interactions, and therefore the optical cooling using up-conversion PL has been expected. We investigate anti-Stokes PL from green-luminescent…
High-pressure phases of the hybrid perovskite MAPbBr3 have been investigated in detail using a novel machine learning force field (MLFF). MLFF simulations successfully reproduce the sequence of pressure-induced phase transitions from the…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…
Lead-free all-inorganic halide perovskite solar cells (PSCs) have emerged as a promising alternative to toxic lead-based solar cells and organic solar cells, which have limited stability. This work explores such a PSC with sodium tin…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…
We carried out simulative investigations on a non-toxic, lead-free perovskite solar cell (PSC), where Cs2AgBiBr6, P3HT, ZnO nanorod, and C were utilized as the absorber layer, hole transport layer, electron transport layer, and back…
Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…
Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…
Colloidal perovskite nanocrystals (NCs) are a well-proven platform for growing anisotropic structures. Nanowires (NWs) exhibiting a quantum confinement phenomenon and microwires (MWs), which enable lasing, are of particular interest for…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
Metal-halide perovskites are a class of solution processed materials with remarkable optoelectronic properties such as high photoluminescence quantum yields and long carrier lifetimes, which makes them promising for a wide range of…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…
Hybrid peroskite solar cells are newly emergent high-performance photovoltaic devices, which suffer from disadvantages such as toxic elements, short-term stabilities, and so on. Searching for alternative perovskites with high photovoltaic…
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…
Epitaxial single-crystalline CsPbBr3 perovskite films on mica, prepared ex-situ, are explored using a low-temperature scanning tunneling microscope (STM) by probing the unoccupied electronic states of their surface in ultra-high vacuum…
The work carried out first-principles calculations within the framework of density functional theory to study the structural stability of the CsSnI3 compound and the influence of phase transitions on their electronic and optical properties.…
Perovskite thin films hold great promise for optoelectronic applications, such as solar cells and light emitting diodes. A challenge is that defects are unavoidably formed in the material. Thorough understanding of the defect formation and…